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Computational modelling of nanotube delivery of anti-cancer drug into glutathione reductase enzyme
Density functional theory method combined with docking and molecular dynamics simulations are used to understand the interaction of carmustine with human glutathione reductase enzyme. The active site of the enzyme is evaluated by docking simulation is used for molecular dynamics simulation to delive...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7925602/ https://www.ncbi.nlm.nih.gov/pubmed/33654109 http://dx.doi.org/10.1038/s41598-021-84006-1 |